2-甲基-6-硝基苯甲酸甲酯 | 61940-22-5

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-甲基-6-硝基苯甲酸甲酯
• 英文名称: methyl 2-methyl-6-nitrobenzoate
• CAS: 61940-22-5
• 化学式: C₉H₉NO₄
• mdl: MFCD11042453
• 分子量: 195.175
• InChiKey: XPVBLOOMFDNJTH-UHFFFAOYSA-N

物化性质

• 沸点：
  283.4±20.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)
• 溶解度：
  二氯甲烷、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-methyl-6-nitrobenzoate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Methyl 2-methyl-6-nitrobenzoate
CAS number: 61940-22-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H9NO4
Molecular weight: 195.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基-6-硝基苯甲酸甲酯 在 N-溴代丁二酰亚胺(NBS) 、 palladium 10% on activated carbon 、 氢气 作用下， 以 乙酸乙酯 、 1,2-二氯乙烷 为溶剂， 生成 6-氨基-3-溴-2-甲基苯甲酸甲酯
  参考文献：
  名称：

  发现新型吡唑-喹唑啉-2,4-二酮杂化物作为4-羟基苯基丙酮酸双加氧酶抑制剂。

  摘要：

  4-羟基苯基丙酮酸双加氧酶（HPPD，EC 1.13.11.27）已被确定为抗除草剂发现中除草剂中最重要的目标之一。为了不断发现有效的新型HPPD抑制剂，我们采用了扩环策略，以先前发现的吡唑-异吲哚啉-1,3-二酮骨架为基础，设计了一系列新型的吡唑-喹唑啉-2,4-二酮杂化物。一种化合物3-（2-氯苯基）-6-（5-羟基-1,3-二甲基-1H-吡唑-4-羰基）-1,5-二甲基喹唑啉-2,4（1H，3H）-二酮（ 9bj）显示出对AtHPPD的出色效价，IC50值为84 nM，比吡草磺酚（IC50 = 1359 nM）高约16倍，而对甲基磺草酮（IC50 = 226 nM）则高2.7倍。此外，AtHPPD-9bj复合物（PDB ID 6LGT）的共晶体结构的分辨度为1.75。与现有的HPPD抑制剂相似，化合物9bj与金属离子形成双齿螯合相互作用，与Phe381和Phe424形成π-π堆积相互

  DOI：

  10.1021/acs.jafc.0c00051
• 作为产物：
  描述：

  2-甲基-6-硝基苯甲酰胺 在 氯化亚砜 、 potassium nitrite 、 硫酸 作用下， 生成 2-甲基-6-硝基苯甲酸甲酯
  参考文献：
  名称：

  Gabriel; Thieme, Chemische Berichte, 1919, vol. 52, p. 1083

  摘要：

  DOI：

文献信息

• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：BORAGEN INC

  公开号：WO2021003501A1

  公开（公告）日：2021-01-07

  The present disclosure describes novel compounds, or their pharmaceutically acceptable salts, pharmaceutical compositions containing them, and their medical uses. Compounds of the disclosure have activity as dual modulators of Janus kinase (JAK), alone, or in combination with one or more of an additional mechanism, including a tyrosine kinase, such as TrkA or Syk, and PDE4, and are useful in the in the treatment or control of inflammation, auto-immune diseases, cancer, and other disorders and indications where modulation of JAK would be desirable. Also described herein are methods of treating inflammation, auto-immune diseases, cancer, and other conditions susceptible to inhibition of JAK and PDE4 by administering a compound herein described.

  本公开描述了新颖的化合物，或其药用可接受的盐，含有它们的药物组合物，以及它们的医疗用途。本公开的化合物具有作为Janus激酶（JAK）的双重调节剂的作用，单独使用，或与一个或多个附加机制（包括酪氨酸激酶，如TrkA或Syk，以及PDE4）结合使用，并且在治疗或控制炎症、自身免疫疾病、癌症以及其他调节JAK会可取的失调和其他适应症中是有用的。此外，还描述了通过施用本处所述的化合物来治疗炎症、自身免疫疾病、癌症以及其他易受JAK和PDE4抑制的状况的方法。
• AROMATIC SULFONE COMPOUND AS ALDOSTERONE RECEPTOR MODULATOR
  申请人：Dainippon Sumitomo Pharma Co., Ltd.

  公开号：EP1844768A1

  公开（公告）日：2007-10-17

  The present invention provides a compound represented by the following formula (I): [wherein, A represents a group of the following formula (A-1): etc., R1 and R2 each independently represent a hydrogen atom etc., Z represents CR3 etc., W represents CR4 etc., Q represents CR5 etc., R3, R4 and R5 each independently represent a hydrogen atom etc., Y represents an oxygen atom or sulfur atom, X represents an oxygen atom etc. and B represents an optionally substituted aryl group or optionally substituted heteroaryl group], the prodrug thereof or the pharmaceutically acceptable salt thereof for preventing or treating various diseases such as hypertesion, cerebral stroke, cardiac failure, etc.

  本发明提供了以下式（I）所表示的化合物： [其中，A表示以下式（A-1）的基团： 等等，R1和R2分别独立表示氢原子等，Z表示CR3等，W表示CR4等，Q表示CR5等，R3、R4和R5分别独立表示氢原子等，Y表示氧原子或硫原子，X表示氧原子等，B表示可选择地取代的芳基或可选择地取代的杂环基]，其前药或其药学上可接受的盐，用于预防或治疗高血压、脑卒中、心力衰竭等各种疾病。
• Substituted 2,3-dihydro-1h-isoindol-1-one derivatives and methods of use
  申请人：Tegley Christopher

  公开号：US20050054670A1

  公开（公告）日：2005-03-10

  Selected compounds are effective for prophylaxis and treatment of diseases, such as angiogenesis mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  所选化合物对于预防和治疗疾病，如介导血管生成的疾病，具有有效性。该发明涵盖了新颖的化合物、类似物、前药及其药用可接受的盐，用于预防和治疗涉及癌症等疾病和其他疾病或病况的药物组合物和方法。该发明还涉及制备此类化合物的方法，以及在此类方法中有用的中间体。
• [EN] MACROCYCLIC KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE MACROCYCLIQUES
  申请人：OSI PHARMACEUTICALS LLC

  公开号：WO2012074951A1

  公开（公告）日：2012-06-07

  Compounds of Formula (I): wherein variables are defined herein, and pharmaceutically acceptable salts, synthesis, intermediates, formulations, and methods of disease treatment therewith, including cancers for which FAK inhibition is beneficial.

  式(I)的化合物：其中变量在此处定义，并且其药用盐、合成、中间体、配方和治疗疾病的方法，包括对FAK抑制有益的癌症。
• NOVEL PIPERIDINE-2,6-DIONE DERIVATIVE AND USE THEREOF
  申请人：KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

  公开号：US20200062730A1

  公开（公告）日：2020-02-27

  The present disclosure relates to a novel piperidine-2,6-dione derivative and a use thereof and, more specifically, to a piperidine-2,6-dione derivative compound having a structure of a thalidomide analog. A compound of chemical formula 1 according to the present disclosure specifically binds with CRBN protein, and is involved in functions thereof. Therefore, the compound of the present disclosure can be favorably used in the prevention or treatment of leprosy, chronic graft versus host disease, an inflammatory disease, or cancer, which are caused by actions of CRBN protein.

  本公开涉及一种新颖的哌啶二酮衍生物及其用途，更具体地说，涉及一种具有沙利度胺类似物结构的哌啶二酮衍生物化合物。根据本公开的化学式1的化合物特异地与CRBN蛋白结合，并参与其功能。因此，本公开的化合物可有利地用于预防或治疗由CRBN蛋白作用引起的麻风病、慢性移植物抗宿主病、炎症性疾病或癌症。